2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-[(1-methylsulfonylcyclopropyl)methyl]amino]ethanol

C31H42N6O3S — CID 138687058

IUPAC2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-[(1-methylsulfonylcyclopropyl)methyl]amino]ethanol
SMILESCc1c(-c2[nH]c3ccc(C4CCC(N(CCO)CC5(S(C)(=O)=O)CC5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C31H42N6O3S/c1-19(2)27-28(24-16-37-30(32-18-33-37)21(4)20(24)3)35-26-11-10-25(34-29(26)27)22-6-8-23(9-7-22)36(14-15-38)17-31(12-13-31)41(5,39)40/h10-11,16,18-19,22-23,35,38H,6-9,12-15,17H2,1-5H3
InChIKeySHZJQKPWCRRSKB-UHFFFAOYSA-N
MW578.78 g/mol
LogP4.91
Rot. Bonds9

About 2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-[(1-methylsulfonylcyclopropyl)methyl]amino]ethanol

2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-[(1-methylsulfonylcyclopropyl)methyl]amino]ethanol (PubChem CID 138687058) has the molecular formula C31H42N6O3S and a molecular weight of 578.78 g/mol. Its IUPAC name is 2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-[(1-methylsulfonylcyclopropyl)methyl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-[(1-methylsulfonylcyclopropyl)methyl]amino]ethanol
PubChem CID138687058
Molecular FormulaC31H42N6O3S
Molecular Weight578.78 g/mol
Exact Mass578.30
IUPAC Name2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-[(1-methylsulfonylcyclopropyl)methyl]amino]ethanol
SMILESCc1c(-c2[nH]c3ccc(C4CCC(N(CCO)CC5(S(C)(=O)=O)CC5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C31H42N6O3S/c1-19(2)27-28(24-16-37-30(32-18-33-37)21(4)20(24)3)35-26-11-10-25(34-29(26)27)22-6-8-23(9-7-22)36(14-15-38)17-31(12-13-31)41(5,39)40/h10-11,16,18-19,22-23,35,38H,6-9,12-15,17H2,1-5H3
InChIKeySHZJQKPWCRRSKB-UHFFFAOYSA-N
XLogP4.91
TPSA116.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.78
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-[(1-methylsulfonylcyclopropyl)methyl]amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-[(1-methylsulfonylcyclopropyl)methyl]amino]ethanol?
The IUPAC name of 2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-[(1-methylsulfonylcyclopropyl)methyl]amino]ethanol (CID 138687058) is 2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-[(1-methylsulfonylcyclopropyl)methyl]amino]ethanol.
What is the SMILES notation for 2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-[(1-methylsulfonylcyclopropyl)methyl]amino]ethanol?
The canonical SMILES for 2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-[(1-methylsulfonylcyclopropyl)methyl]amino]ethanol is Cc1c(-c2[nH]c3ccc(C4CCC(N(CCO)CC5(S(C)(=O)=O)CC5)CC4)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-[(1-methylsulfonylcyclopropyl)methyl]amino]ethanol?
The InChIKey is SHZJQKPWCRRSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O3S/c1-19(2)27-28(24-16-37-30(32-18-33-37)21(4)20(24)3)35-26-11-10-25(34-29(26)27)22-6-8-23(9-7-22)36(14-15-38)17-31(12-13-31)41(5,39)40/h10-11,16,18-19,22-23,35,38H,6-9,12-15,17H2,1-5H3.
What are the key properties of 2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-[(1-methylsulfonylcyclopropyl)methyl]amino]ethanol?
2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-[(1-methylsulfonylcyclopropyl)methyl]amino]ethanol has a molecular weight of 578.78 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-[(1-methylsulfonylcyclopropyl)methyl]amino]ethanol is sourced from PubChem (CID 138687058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).